N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

C35H35FN8O2 — CID 137033319

IUPACN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESCN(C)CCOc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C35H35FN8O2/c1-44(2)8-9-46-26-12-22(10-24(36)13-26)29-18-38-19-32-27(29)14-31(41-32)34-28-15-30(39-20-33(28)42-43-34)23-11-25(17-37-16-23)40-35(45)21-6-4-3-5-7-21/h10-21,41H,3-9H2,1-2H3,(H,40,45)(H,42,43)
InChIKeyLJQRBNLBKYDESB-UHFFFAOYSA-N
MW618.72 g/mol
LogP6.83
Rot. Bonds9

About N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 137033319) has the molecular formula C35H35FN8O2 and a molecular weight of 618.72 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
PubChem CID137033319
Molecular FormulaC35H35FN8O2
Molecular Weight618.72 g/mol
Exact Mass618.29
IUPAC NameN-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESCN(C)CCOc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C35H35FN8O2/c1-44(2)8-9-46-26-12-22(10-24(36)13-26)29-18-38-19-32-27(29)14-31(41-32)34-28-15-30(39-20-33(28)42-43-34)23-11-25(17-37-16-23)40-35(45)21-6-4-3-5-7-21/h10-21,41H,3-9H2,1-2H3,(H,40,45)(H,42,43)
InChIKeyLJQRBNLBKYDESB-UHFFFAOYSA-N
XLogP6.83
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 137033319) is N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is CN(C)CCOc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CCCCC7)c6)cc45)cc23)c1.
What is the InChIKey of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The InChIKey is LJQRBNLBKYDESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN8O2/c1-44(2)8-9-46-26-12-22(10-24(36)13-26)29-18-38-19-32-27(29)14-31(41-32)34-28-15-30(39-20-33(28)42-43-34)23-11-25(17-37-16-23)40-35(45)21-6-4-3-5-7-21/h10-21,41H,3-9H2,1-2H3,(H,40,45)(H,42,43).
What are the key properties of N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 618.72 g/mol, XLogP of 6.83, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 137033319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).